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    Sodium taurocholate hydrate

    ACTIVE PHARMA INGREDIENTS

    DIGITAL CONTENT

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    PharmaCompass
    $ API Ref.Price (USD/KG) : 2,053Xls

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    2D Structure
    Also known as: Sodium taurocholate hydrate, 345909-26-4, 312693-83-7, Sodium taurocholate monohydrate, Sodium taurocholate dihydrate, Wox5f63thk
    Molecular Formula
    C26H46NNaO8S
    Molecular Weight
    555.7  g/mol
    InChI Key
    RDAJAQDLEFHVNR-NEMAEHQESA-M
    FDA UNII
    WOX5F63THK
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    sodium;2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonate;hydrate
    2.1.2 InChI
    InChI=1S/C26H45NO7S.Na.H2O/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29;;/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34);;1H2/q;+1;/p-1/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-;;/m1../s1
    2.1.3 InChI Key
    RDAJAQDLEFHVNR-NEMAEHQESA-M
    2.1.4 Canonical SMILES
    CC(CCC(=O)NCCS(=O)(=O)[O-])C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C.O.[Na+]
    2.1.5 Isomeric SMILES
    C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C.O.[Na+]
    2.2 Other Identifiers
    2.2.1 UNII
    WOX5F63THK
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Sodium Taurocholate Hydrate

    2. 345909-26-4

    3. 312693-83-7

    4. Sodium Taurocholate Monohydrate

    5. Sodium Taurocholate Dihydrate

    6. Wox5f63thk

    7. Mls002153446

    8. Taurocholic Acid Sodium Hydrate

    9. Sodium;2-[[(4r)-4-[(3r,5s,7r,8r,9s,10s,12s,13r,14s,17r)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonate;hydrate

    10. Mfcd00150819

    11. Unii-wox5f63thk

    12. Sodiumtaurocholatemonohydrate

    13. Chembl1361792

    14. Chebi:181226

    15. Sodium Taurocholate Hydrate, 96%

    16. Taurocholic Acid (sodium Hydrate)

    17. Hms2234o08

    18. Akos025310496

    19. Smr001230811

    20. Cs-0213550

    21. D70719

    22. Sodium Taurocholate Hydrate, >=97.0% (tlc)

    23. Taurocholic Acid Sodium Salt Hydrate, >=95% (tlc)

    24. Taurocholic Acid Sodium Salt Hydrate, Bioxtra, >=95% (tlc)

    25. 2-[(3a,7a,12a-trihydroxy-24-oxo-5ss-cholan-24-yl)amino]ethanesulfonic Acid

    26. Ethanesulfonic Acid, 2-(((3.alpha.,5.beta.,7.alpha.,12.alpha.)-3,7,12-trihydroxy-24-oxocholan-24-yl)amino)-, Sodium Salt, Hydrate (1:1:1)

    27. Ethanesulfonic Acid, 2-(((3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl)amino)-, Sodium Salt, Hydrate (1:1:1)

    28. Sodium;2-[[(4r)-4-[(3r,5s,7r,8r,9s,10s,12s,13r,14s,17r)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulonate;hydrate

    2.4 Create Date
    2008-02-05
    3 Chemical and Physical Properties
    Molecular Weight 555.7 g/mol
    Molecular Formula C26H46NNaO8S
    Hydrogen Bond Donor Count5
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count7
    Exact Mass555.28418288 g/mol
    Monoisotopic Mass555.28418288 g/mol
    Topological Polar Surface Area156 Ų
    Heavy Atom Count37
    Formal Charge0
    Complexity897
    Isotope Atom Count0
    Defined Atom Stereocenter Count11
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count3